MMsINC Database Search


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MMsINC code: MMs01611770

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

o1nc(C)c(COc2ccccc2C(=O)N)c1C

InChI:

InChI=1/C13H14N2O3/c1-8-11(9(2)18-15-8)7-17-12-6-4-3-5-10(12)13(14)16/h3-6H,7H2,1-2H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0632 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.72841	SlogP: 2.23574	Reactive groups: 0

Topological Properties
Globularity: 0.255748	Sterimol/B1: 2.02044	Sterimol/B2: 4.80794	Sterimol/B3: 5.04228
Sterimol/B4: 7.14934	Sterimol/L: 12.5003

Surface and Volume Properties
Accessible surface: 464.203	Positive charged surface: 268.096	Negative charged surface: 196.107	Volume: 232.875
Hydrophobic surface: 338.67	Hydrophilic surface: 125.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.